Information card for entry 2021732

Structure parameters

• Chemical name: 2-Amino-4-(2-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride
• Formula: C19 H19 Cl F N3 O
• Calculated formula: C19 H19 Cl F N3 O
• SMILES: c1c(ccc2CCC3=C(c12)N[C@@H](N[C@@H]3c1c(cccc1)F)N)OC.c1c(ccc2CCC3=C(c12)N[C@H](N[C@H]3c1c(cccc1)F)N)OC.[Cl-].[Cl-]
• Title of publication: Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives
• Authors of publication: Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 17.1415 ± 0.0007 Å
• b: 11.7917 ± 0.0004 Å
• c: 17.3364 ± 0.0007 Å
• α: 90°
• β: 101.165 ± 0.004°
• γ: 90°
• Cell volume: 3437.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes